Density-Corrected Density Functional Theory for Solids

Density-corrected density functional theory (DC-DFT) considers whether self-consistent densities yield optimal energetics in Kohn-Sham calculations. With considerable success in molecular calculations, we here apply DC-DFT to solid-state calculations with Hartree-Fock (HF) densities. We resolve a known anomaly: that dispersion corrections can worsen results as one climbs Jacob's ladder. This is illustrated for simple covalent solids, such as Si. The relative energetics of phases of ice are also much improved with HF densities, as is CO adsorption on NaCl, while graphite interlayer binding is insensitive to its density.